Detailed information for compound 1627773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.427 | Formula: C27H26Cl2N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1ccc(o1)C(=O)N(c1ccc(cc1)N1CCNCC1)Cc1ccccn1.Cl
  • InChi: 1S/C27H25ClN4O2.ClH/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31;/h1-14,29H,15-19H2;1H
  • InChiKey: AZDOSXSDARWKGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Methyltransferase-like protein 4 0.0339 0.1067 0.1116
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.092 0.3819 0.5143
Leishmania major hypothetical protein, conserved 0.0339 0.1067 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0282 0.0799 0.095
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 0.0492 0.0492
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0282 0.0799 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0282 0.0799 0.1076
Mycobacterium ulcerans thioesterase 0.0937 0.3901 0.5255
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1125 0.479 0.501
Mycobacterium ulcerans polyketide synthase MbtD 0.0346 0.11 0.1481
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0226 0.053 0.053
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 0.0492 0.0492
Treponema pallidum acyl carrier protein 0.0114 0 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.109 0.4626 0.6231
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0282 0.0799 0.0836
Mycobacterium ulcerans polyketide synthase Pks13 0.1681 0.7424 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0905 0.3749 0.5049
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.2132 0.956 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1125 0.479 0.6451
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0226 0.053 0.053
Mycobacterium leprae Polyketide synthase Pks13 0.1681 0.7424 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0173 0.0279 0.0376
Entamoeba histolytica acyl-CoA synthetase, putative 0.0114 0 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0744 0.2985 0.402
Mycobacterium ulcerans fatty acid synthase Fas 0.0353 0.1135 0.1529
Schistosoma mansoni methyltransferase-related 0.0339 0.1067 0.1067
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0346 0.11 0.1481
Mycobacterium ulcerans Type I modular polyketide synthase 0.1125 0.479 0.6451
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0173 0.0279 0.0376
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1051 0.444 0.5278
Loa Loa (eye worm) hypothetical protein 0.0173 0.0279 0.0332
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0282 0.0799 0.0799
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1195 0.512 0.6897
Brugia malayi map kinase activated protein kinase protein 2 0.0217 0.0492 0.0515
Entamoeba histolytica acyl-CoA synthetase, putative 0.0114 0 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0282 0.0799 1
Brugia malayi AMP-binding enzyme family protein 0.0346 0.11 0.1151
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0282 0.0799 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0808 0.3289 0.443
Mycobacterium ulcerans thioesterase TesA 0.0937 0.3901 0.5255
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0173 0.0279 0.0376
Plasmodium vivax hypothetical protein, conserved 0.0161 0.0225 0.2822
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.109 0.4626 0.6231
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0226 0.053 0.063
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0282 0.0799 0.749
Loa Loa (eye worm) hypothetical protein 0.0196 0.0389 0.0463
Echinococcus multilocularis tyrosine protein kinase shark 0.2225 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1051 0.444 0.598
Loa Loa (eye worm) acyl carrier protein 0.0517 0.1912 0.2273
Mycobacterium ulcerans polyketide synthase 0.1195 0.512 0.6897
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.073 0.2918 0.5699
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1125 0.479 0.6451
Loa Loa (eye worm) hypothetical protein 0.063 0.2447 0.2909
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1125 0.479 0.6451
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1125 0.479 0.6451
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1681 0.7424 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1195 0.512 0.6897
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0173 0.0279 0.0376
Loa Loa (eye worm) hypothetical protein 0.1889 0.8412 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0282 0.0799 0.0799
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1195 0.512 0.6897
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0455 0.1616 0.2177
Schistosoma mansoni tyrosine kinase 0.2225 1 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0744 0.2985 0.402
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0639 0.2491 0.3355
Toxoplasma gondii type I fatty acid synthase, putative 0.0801 0.3254 0.6355
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0275 0.0764 0.1028
Onchocerca volvulus 0.1957 0.8735 0.9635
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0282 0.0799 0.0799
Mycobacterium ulcerans polyketide synthase MbtC 0.0282 0.0799 0.1076
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 0.0492 0.0585
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0905 0.3749 0.5049
Mycobacterium tuberculosis Conserved protein 0.0339 0.1067 0.1437
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0161 0.0225 0.2822
Schistosoma mansoni voltage-gated potassium channel 0.0246 0.0628 0.0628
Toxoplasma gondii type I fatty acid synthase, putative 0.1195 0.512 1
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.0492 0.0492
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1195 0.512 0.6897
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0282 0.0799 1
Mycobacterium ulcerans polyketide synthase 0.1125 0.479 0.6451
Schistosoma mansoni voltage-gated potassium channel 0.0246 0.0628 0.0628
Toxoplasma gondii type I fatty acid synthase 0.0173 0.0279 0.0545
Onchocerca volvulus Fatty acid synthase homolog 0.2027 0.9066 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1195 0.512 0.6897
Onchocerca volvulus 0.1051 0.444 0.4897
Mycobacterium leprae Probable polyketide synthase Pks1 0.1195 0.512 0.6897
Mycobacterium tuberculosis Probable thioesterase TesA 0.0937 0.3901 0.5255
Loa Loa (eye worm) fatty acid synthase 0.111 0.4719 0.5609
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1125 0.479 0.6451
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1125 0.479 0.6451
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0282 0.0799 0.1561
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0353 0.1135 0.1529
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0282 0.0799 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0282 0.0799 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0744 0.2985 0.402
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0387 0.1293 0.1742
Mycobacterium ulcerans Type I modular polyketide synthase 0.1125 0.479 0.6451
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0905 0.3749 0.5049
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0937 0.3901 0.5255
Loa Loa (eye worm) hypothetical protein 0.0173 0.0279 0.0332
Mycobacterium ulcerans Type I modular polyketide synthase 0.1125 0.479 0.6451
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0282 0.0799 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1195 0.512 0.6897
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1195 0.512 0.6897
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0226 0.053 0.0555
Giardia lamblia Methyltransferase like 2 0.0339 0.1067 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0173 0.0279 0.0376
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0568 0.2154 0.4207
Brugia malayi AMP-binding enzyme family protein 0.1051 0.444 0.4644
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0353 0.1135 0.1529
Trichomonas vaginalis conserved hypothetical protein 0.0339 0.1067 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0282 0.0799 0.1076
Schistosoma mansoni tyrosine kinase 0.2174 0.9758 0.9758
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1681 0.7424 1
Mycobacterium tuberculosis Hypothetical protein 0.0339 0.1067 0.1437

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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